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101952-53-8 | 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]ethyl ester
CAS No: 101952-53-8 Catalog No: AG00061V MDL No:
Product Description
Catalog Number:
AG00061V
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]ethyl ester
CAS Number:
101952-53-8
Molecular Formula:
C15H15NO2S
Molecular Weight:
273.3501
IUPAC Name:
2-benzylsulfanylethyl pyridine-3-carboxylate
InChI:
InChI=1S/C15H15NO2S/c17-15(14-7-4-8-16-11-14)18-9-10-19-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChI Key:
NOCMOMLHYMVNAN-UHFFFAOYSA-N
SMILES:
O=C(c1cccnc1)OCCSCc1ccccc1
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.35g/mol
Monoisotopic Mass:
273.082g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
64.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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